引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1185次   下载 747 本文二维码信息
码上扫一扫!
分享到: 微信 更多
Hydrogen Adsorption and Oissociation on the Ni(511) Stepped Surface
Xiao Haixia,Deng Huiqiu*,Hu Wangyu
Author NameAffiliationE-mail
Xiao Haixia Department of Applied Physics, Hunan University, Changsha 410082  
Deng Huiqiu* Department of Applied Physics, Hunan University, Changsha 410082 hqdeng@126.com 
Hu Wangyu Department of Applied Physics, Hunan University, Changsha 410082  
Abstract:
The adsorption and dissociation of hydrogen on stepped surface (511) of nickel are studied with the embedded-atom model (EAM) method. The adsorption energy, the length of the adsorption bond and the adsorption height for a single hydrogen atom are calculated. Three kinds of stable sites are found for hydrogen adsorption. There are the double-fold bridge site B on the step edge, the three-fold hollow site H3′ on the step surface and the four-fold hollow sites H1 and H2 on the terrace surface. Compared with a hydrogen atom adsorbed on low-index (001) surface, there are two other adsorption sites near the step: the two-fold bridge site B on the step edge and the three-fold hollow site H3′ on the step surface. At the same time, the absorbability of the hydrogen atom at the site H1 is intensified. The results show that hydrogen adsorption on Ni (511) is affected by the existence of the step. The active barriers, adsorption energy and corresponding bond length for dissociation of a hydrogen molecule on the stepped surface are presented. The results show that the dissociation is easier at the bottom of the step. It is shown that the steps are the active sites for hydrogen adsorption and dissociation.
Key words:  Surface adsorption, Stepped surface, Hydrogen, Embedded-atom model
FundProject:
氢在Ni(511)台阶面的吸附与解离研究
肖海霞,邓辉球*,胡望宇
摘要:
应用EAM模型研究了氢在Ni(511)面的吸附和解离.首先计算了单个氢原子在Ni(511)面上的吸附能、吸附键长及吸附高度,发现氢在Ni(511)面上有三种相对稳定的吸附位,即台阶棱上的二重桥位B、台阶面上的三重洞位H3′以及平台面上的四重洞位H1和H2.与Ni(001)低指数面相比,明显的增加了台阶棱上的二重桥位B以及台阶面上的三重洞位H3′,并且H1位的吸附性也有所增强,说明台阶的存在影响了氢在Ni(511)表面的吸附性,使台阶附近的吸附位增多且吸附性增强;然后计算了氢分子在台阶表面上解离吸附时的活化
关键词:  表面吸附  台阶表面    嵌入原子模型
DOI:10.1088/1674-0068/18/6/1048-1052
分类号: